2-(phenylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 589231
• 分子式: C13H12N8O
• 平均质量: 296.28738
• 单一同位素质量: 296.11340704
• SMILES: n1nc([nH]n1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H12N8O/c22-12(14-8-11-18-20-21-19-11)9-6-15-13(16-7-9)17-10-4-2-1-3-5-10/h1-7H,8H2,(H,14,22)(H,15,16,17)(H,18,19,20,21)
• InChIKey: ARJIDWVTTATDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1H-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1130824
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.9051966
• LogD (pH = 7.4): -1.3066977
• Log P: 0.296193
• 摩尔折射率: 81.3298 cm^3
• 极化性: 28.684635 Å^3
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.31
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 5